6-amino-4-[6-(2-hydroxyethoxy)-3-pyridinyl]-5-isocyano-2-[[2-(prop-2-enylamino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile

C21H19N7O2S2 — CID 59278590

IUPAC6-amino-4-[6-(2-hydroxyethoxy)-3-pyridinyl]-5-isocyano-2-[[2-(prop-2-enylamino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile
SMILES[C-]#[N+]c1c(N)nc(SCc2csc(NCC=C)n2)c(C#N)c1-c1ccc(OCCO)nc1
InChIInChI=1S/C21H19N7O2S2/c1-3-6-25-21-27-14(12-32-21)11-31-20-15(9-22)17(18(24-2)19(23)28-20)13-4-5-16(26-10-13)30-8-7-29/h3-5,10,12,29H,1,6-8,11H2,(H2,23,28)(H,25,27)
InChIKeyVMDCRJKWEGUBPC-UHFFFAOYSA-N
MW465.56 g/mol
LogP3.87
Rot. Bonds10

About 6-amino-4-[6-(2-hydroxyethoxy)-3-pyridinyl]-5-isocyano-2-[[2-(prop-2-enylamino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile

6-amino-4-[6-(2-hydroxyethoxy)-3-pyridinyl]-5-isocyano-2-[[2-(prop-2-enylamino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile (PubChem CID 59278590) has the molecular formula C21H19N7O2S2 and a molecular weight of 465.56 g/mol. Its IUPAC name is 6-amino-4-[6-(2-hydroxyethoxy)-3-pyridinyl]-5-isocyano-2-[[2-(prop-2-enylamino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-amino-4-[6-(2-hydroxyethoxy)-3-pyridinyl]-5-isocyano-2-[[2-(prop-2-enylamino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile
PubChem CID59278590
Molecular FormulaC21H19N7O2S2
Molecular Weight465.56 g/mol
Exact Mass465.10
IUPAC Name6-amino-4-[6-(2-hydroxyethoxy)-3-pyridinyl]-5-isocyano-2-[[2-(prop-2-enylamino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile
SMILES[C-]#[N+]c1c(N)nc(SCc2csc(NCC=C)n2)c(C#N)c1-c1ccc(OCCO)nc1
InChIInChI=1S/C21H19N7O2S2/c1-3-6-25-21-27-14(12-32-21)11-31-20-15(9-22)17(18(24-2)19(23)28-20)13-4-5-16(26-10-13)30-8-7-29/h3-5,10,12,29H,1,6-8,11H2,(H2,23,28)(H,25,27)
InChIKeyVMDCRJKWEGUBPC-UHFFFAOYSA-N
XLogP3.87
TPSA134.33 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-4-[6-(2-hydroxyethoxy)-3-pyridinyl]-5-isocyano-2-[[2-(prop-2-enylamino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile?
The IUPAC name of 6-amino-4-[6-(2-hydroxyethoxy)-3-pyridinyl]-5-isocyano-2-[[2-(prop-2-enylamino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile (CID 59278590) is 6-amino-4-[6-(2-hydroxyethoxy)-3-pyridinyl]-5-isocyano-2-[[2-(prop-2-enylamino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-amino-4-[6-(2-hydroxyethoxy)-3-pyridinyl]-5-isocyano-2-[[2-(prop-2-enylamino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-amino-4-[6-(2-hydroxyethoxy)-3-pyridinyl]-5-isocyano-2-[[2-(prop-2-enylamino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile is [C-]#[N+]c1c(N)nc(SCc2csc(NCC=C)n2)c(C#N)c1-c1ccc(OCCO)nc1.
What is the InChIKey of 6-amino-4-[6-(2-hydroxyethoxy)-3-pyridinyl]-5-isocyano-2-[[2-(prop-2-enylamino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile?
The InChIKey is VMDCRJKWEGUBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O2S2/c1-3-6-25-21-27-14(12-32-21)11-31-20-15(9-22)17(18(24-2)19(23)28-20)13-4-5-16(26-10-13)30-8-7-29/h3-5,10,12,29H,1,6-8,11H2,(H2,23,28)(H,25,27).
What are the key properties of 6-amino-4-[6-(2-hydroxyethoxy)-3-pyridinyl]-5-isocyano-2-[[2-(prop-2-enylamino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile?
6-amino-4-[6-(2-hydroxyethoxy)-3-pyridinyl]-5-isocyano-2-[[2-(prop-2-enylamino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile has a molecular weight of 465.56 g/mol, XLogP of 3.87, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-[6-(2-hydroxyethoxy)-3-pyridinyl]-5-isocyano-2-[[2-(prop-2-enylamino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile is sourced from PubChem (CID 59278590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).